tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate

C28H26N10O3 — CID 166807004

About tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate

tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate (PubChem CID 166807004) has the molecular formula C28H26N10O3 and a molecular weight of 550.58 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
• PubChem CID: 166807004
• Molecular Formula: C28H26N10O3
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.22
• IUPAC Name: tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
• SMILES: C#Cc1cc(Nc2ncnc3cnc(N4CC(NC(=O)OC(C)(C)C)C4)nc23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C28H26N10O3/c1-5-17-10-18(6-7-22(17)40-20-8-9-38-23(11-20)31-16-33-38)34-25-24-21(30-15-32-25)12-29-26(36-24)37-13-19(14-37)35-27(39)41-28(2,3)4/h1,6-12,15-16,19H,13-14H2,2-4H3,(H,35,39)(H,30,32,34)
• InChIKey: YPBNQPAMQWAHRP-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate (CID 166807004) is tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate is C#Cc1cc(Nc2ncnc3cnc(N4CC(NC(=O)OC(C)(C)C)C4)nc23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?

The InChIKey is YPBNQPAMQWAHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N10O3/c1-5-17-10-18(6-7-22(17)40-20-8-9-38-23(11-20)31-16-33-38)34-25-24-21(30-15-32-25)12-29-26(36-24)37-13-19(14-37)35-27(39)41-28(2,3)4/h1,6-12,15-16,19H,13-14H2,2-4H3,(H,35,39)(H,30,32,34).

What are the key properties of tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?

tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate has a molecular weight of 550.58 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate is sourced from PubChem (CID 166807004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).